data_LOK # _chem_comp.id LOK _chem_comp.name "methyl ~{N}-[3-(methoxycarbonylamino)phenyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-29 _chem_comp.pdbx_modified_date 2019-09-27 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 224.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LOK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6SOI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal LOK N1 N1 N 0 1 N N N 22.891 114.973 12.945 1.902 0.531 0.714 N1 LOK 1 LOK C4 C1 C 0 1 Y N N 21.437 112.330 15.076 0.407 -2.680 -0.278 C4 LOK 2 LOK C5 C2 C 0 1 Y N N 21.920 113.564 14.655 1.350 -1.715 0.018 C5 LOK 3 LOK C6 C3 C 0 1 Y N N 22.370 113.702 13.321 0.947 -0.446 0.414 C6 LOK 4 LOK C7 C4 C 0 1 Y N N 22.318 112.618 12.422 -0.405 -0.149 0.512 C7 LOK 5 LOK C8 C5 C 0 1 N N N 23.639 115.195 11.790 3.072 0.558 0.046 C8 LOK 6 LOK N N2 N 0 1 N N N 21.796 110.357 11.867 -2.714 -0.824 0.311 N LOK 7 LOK C C6 C 0 1 N N N 20.745 107.679 13.689 -4.894 2.006 -0.377 C LOK 8 LOK O O1 O 0 1 N N N 20.424 108.860 12.995 -4.483 0.661 -0.013 O LOK 9 LOK C1 C7 C 0 1 N N N 21.140 109.118 11.846 -3.162 0.404 -0.017 C1 LOK 10 LOK C2 C8 C 0 1 Y N N 21.822 111.389 12.870 -1.349 -1.120 0.214 C2 LOK 11 LOK C3 C9 C 0 1 Y N N 21.390 111.247 14.198 -0.939 -2.386 -0.187 C3 LOK 12 LOK C9 C10 C 0 1 N N N 24.790 116.869 10.577 5.267 1.403 -0.361 C9 LOK 13 LOK O1 O2 O 0 1 N N N 21.164 108.321 10.915 -2.373 1.279 -0.315 O1 LOK 14 LOK O2 O3 O 0 1 N N N 23.955 114.403 10.920 3.260 -0.206 -0.880 O2 LOK 15 LOK O3 O4 O 0 1 N N N 24.015 116.515 11.704 4.033 1.431 0.403 O3 LOK 16 LOK H1 H1 H 0 1 N N N 22.709 115.752 13.545 1.721 1.192 1.401 H1 LOK 17 LOK H2 H2 H 0 1 N N N 21.095 112.209 16.093 0.724 -3.666 -0.585 H2 LOK 18 LOK H3 H3 H 0 1 N N N 21.951 114.403 15.335 2.402 -1.947 -0.058 H3 LOK 19 LOK H4 H4 H 0 1 N N N 22.656 112.734 11.403 -0.721 0.836 0.824 H4 LOK 20 LOK H5 H5 H 0 1 N N N 22.336 110.557 11.049 -3.337 -1.503 0.614 H5 LOK 21 LOK H6 H6 H 0 1 N N N 20.106 107.592 14.580 -4.454 2.721 0.319 H6 LOK 22 LOK H7 H7 H 0 1 N N N 20.579 106.812 13.033 -4.555 2.228 -1.389 H7 LOK 23 LOK H8 H8 H 0 1 N N N 21.801 107.710 13.996 -5.981 2.078 -0.334 H8 LOK 24 LOK H9 H9 H 0 1 N N N 21.019 110.293 14.542 -1.674 -3.142 -0.419 H9 LOK 25 LOK H10 H10 H 0 1 N N N 25.028 117.942 10.618 5.723 0.417 -0.280 H10 LOK 26 LOK H11 H11 H 0 1 N N N 25.723 116.286 10.576 5.051 1.618 -1.408 H11 LOK 27 LOK H12 H12 H 0 1 N N N 24.222 116.654 9.660 5.953 2.154 0.030 H12 LOK 28 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LOK C9 O3 SING N N 1 LOK O1 C1 DOUB N N 2 LOK O2 C8 DOUB N N 3 LOK O3 C8 SING N N 4 LOK C8 N1 SING N N 5 LOK C1 N SING N N 6 LOK C1 O SING N N 7 LOK N C2 SING N N 8 LOK C7 C2 DOUB Y N 9 LOK C7 C6 SING Y N 10 LOK C2 C3 SING Y N 11 LOK N1 C6 SING N N 12 LOK O C SING N N 13 LOK C6 C5 DOUB Y N 14 LOK C3 C4 DOUB Y N 15 LOK C5 C4 SING Y N 16 LOK N1 H1 SING N N 17 LOK C4 H2 SING N N 18 LOK C5 H3 SING N N 19 LOK C7 H4 SING N N 20 LOK N H5 SING N N 21 LOK C H6 SING N N 22 LOK C H7 SING N N 23 LOK C H8 SING N N 24 LOK C3 H9 SING N N 25 LOK C9 H10 SING N N 26 LOK C9 H11 SING N N 27 LOK C9 H12 SING N N 28 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LOK InChI InChI 1.03 "InChI=1S/C10H12N2O4/c1-15-9(13)11-7-4-3-5-8(6-7)12-10(14)16-2/h3-6H,1-2H3,(H,11,13)(H,12,14)" LOK InChIKey InChI 1.03 BQFREXSKWBUSAP-UHFFFAOYSA-N LOK SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1cccc(NC(=O)OC)c1" LOK SMILES CACTVS 3.385 "COC(=O)Nc1cccc(NC(=O)OC)c1" LOK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1cccc(c1)NC(=O)OC" LOK SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1cccc(c1)NC(=O)OC" # _pdbx_chem_comp_identifier.comp_id LOK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "methyl ~{N}-[3-(methoxycarbonylamino)phenyl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LOK "Create component" 2019-08-29 PDBE LOK "Initial release" 2019-10-02 RCSB ##